(2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 475048
• 分子式: C29H42N4O2
• 平均质量: 478.66938
• 单一同位素质量: 478.3307766
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(OCc2ccccc2)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H42N4O2/c1-3-16-32-17-14-26(15-18-32)33-21-25(19-28(33)29(34)30-4-2)31-20-23-10-12-27(13-11-23)35-22-24-8-6-5-7-9-24/h5-13,25-26,28,31H,3-4,14-22H2,1-2H3,(H,30,34)/t25-,28-/m0/s1
• InChIKey: XZFXJKQOLRTFNB-LSYYVWMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[4-(benzyloxy)benzyl]amino}-N-ethyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.642906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.072766
• LogD (pH = 7.4): -0.4855973
• Log P: 3.4348605
• 摩尔折射率: 142.9886 cm^3
• 极化性: 56.257534 Å^3
• 极化表面积: 56.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 4.34
• LOG S: -3.61
• 极化表面积: 56.84 Å^2